GENERAL INFO

Title: 000198362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -883.099487056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 2.9521 0.0331 2.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3128 -126.1078 -110.3887 -0.2950 8.9095 -0.2611

JOB |

Energies

Energy Value Units
SCF Done: -883.099582445 Eh
Zero-point correction 0.304463 Eh
Thermal correction to Energy 0.324112 Eh
Thermal correction to Enthalpy 0.325056 Eh
Thermal correction to Gibbs Free Energy 0.252931 Eh
Sum of electronic and zero-point Energies -882.795120 Eh
Sum of electronic and thermal Energies -882.775471 Eh
Sum of electronic and thermal Enthalpies -882.774527 Eh
Sum of electronic and thermal Free Energies -882.846651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -2.9523 0.0019 2.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9561 -125.6194 -111.7371 -0.0236 -8.4918 0.0074

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